{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "## Simulate IR spectrum" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Create molecular system from xyz block\n", "\n", "First we create a molecular system from the xyz file of an N-acetylated disaccharide,\n", "and optimize it with xtb (which will also be used for the frequency calculations)." ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "execution": { "iopub.execute_input": "2025-01-24T17:30:41.669764Z", "iopub.status.busy": "2025-01-24T17:30:41.669622Z", "iopub.status.idle": "2025-01-24T17:30:46.388068Z", "shell.execute_reply": "2025-01-24T17:30:46.387607Z" } }, "outputs": [ { "data": { "application/3dmoljs_load.v0": "
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